GENERAL INFO

Title: /4 4_COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474772
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H13BN3O4
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -992.135375587 Eh

Spin

S^2

S**2 before annihilation = 0.7651

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.7083 -0.8435 -2.5376 13.9667

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9040 -128.2400 -114.0887 3.3752 7.4183 -0.4719

JOB |

Energies

Energy Value Units
SCF Done: -992.135375587 Eh
Zero-point correction 0.255598 Eh
Thermal correction to Energy 0.276172 Eh
Thermal correction to Enthalpy 0.277116 Eh
Thermal correction to Gibbs Free Energy 0.202825 Eh
Sum of electronic and zero-point Energies -991.879777 Eh
Sum of electronic and thermal Energies -991.859204 Eh
Sum of electronic and thermal Enthalpies -991.858259 Eh
Sum of electronic and thermal Free Energies -991.932551 Eh

Spin

S^2

S**2 before annihilation = 0.7651

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.7083 -0.8435 -2.5376 13.9667

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9040 -128.2400 -114.0886 3.3752 7.4183 -0.4719

JOB |

Energies

Energy Value Units
SCF Done: -993.233963704 Eh

Energy Value Units
HF -993.2339637 Eh

Spin

S^2

S**2 before annihilation = 0.7640

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.0281 -0.7336 -2.6311 14.2915

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1191 -130.0415 -114.5818 3.6049 7.6025 -0.6624

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